ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate

C13H8F4O4 — CID 660935

IUPACethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c(F)c(F)c(F)c(F)c2c1=O
InChIInChI=1S/C13H8F4O4/c1-3-20-13(19)5-4(2)21-12-6(11(5)18)7(14)8(15)9(16)10(12)17/h3H2,1-2H3
InChIKeyAPHVYXJZVANHDP-UHFFFAOYSA-N
MW304.20 g/mol
LogP2.83
Rot. Bonds2

About ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate

ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate (PubChem CID 660935) has the molecular formula C13H8F4O4 and a molecular weight of 304.20 g/mol. Its IUPAC name is ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate
PubChem CID660935
Molecular FormulaC13H8F4O4
Molecular Weight304.20 g/mol
Exact Mass304.04
IUPAC Nameethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c(F)c(F)c(F)c(F)c2c1=O
InChIInChI=1S/C13H8F4O4/c1-3-20-13(19)5-4(2)21-12-6(11(5)18)7(14)8(15)9(16)10(12)17/h3H2,1-2H3
InChIKeyAPHVYXJZVANHDP-UHFFFAOYSA-N
XLogP2.83
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate?
The IUPAC name of ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate (CID 660935) is ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate is CCOC(=O)c1c(C)oc2c(F)c(F)c(F)c(F)c2c1=O.
What is the InChIKey of ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate?
The InChIKey is APHVYXJZVANHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4O4/c1-3-20-13(19)5-4(2)21-12-6(11(5)18)7(14)8(15)9(16)10(12)17/h3H2,1-2H3.
What are the key properties of ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate?
ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate has a molecular weight of 304.20 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate is sourced from PubChem (CID 660935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).